Pressure induced phase transitions in PbTiO${}_3$ - a query for the polarization rotation theory

J. Frantti, Y. Fujioka, R. M. Nieminen

Our first-principles computations show that the ground state of PbTiO${}_3$ under hydrostatic pressure transforms discontinuously from $P4mm$ to $R3c$ at 9 GPa. Spontaneous polarizat…